2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide

C16H18BrNOS2 — CID 55773778

IUPAC2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide
SMILESCC(SCc1ccccc1)C(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C16H18BrNOS2/c1-12(20-11-13-6-4-3-5-7-13)16(19)18(2)10-14-8-9-15(17)21-14/h3-9,12H,10-11H2,1-2H3
InChIKeyAAMVNVQGBPZQAW-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.79
Rot. Bonds6

About 2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide

2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide (PubChem CID 55773778) has the molecular formula C16H18BrNOS2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide
PubChem CID55773778
Molecular FormulaC16H18BrNOS2
Molecular Weight384.36 g/mol
Exact Mass383.00
IUPAC Name2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide
SMILESCC(SCc1ccccc1)C(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C16H18BrNOS2/c1-12(20-11-13-6-4-3-5-7-13)16(19)18(2)10-14-8-9-15(17)21-14/h3-9,12H,10-11H2,1-2H3
InChIKeyAAMVNVQGBPZQAW-UHFFFAOYSA-N
XLogP4.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 78792232
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethylbutanamide;hydrochloride
CID 119270973
4-amino-N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethylbutanamide
CID 115156082
N-(1-aminopropan-2-yl)-2-benzylsulfanyl-N-methylpropanamide
CID 119581950
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222346
4-amino-N-[(5-bromothiophen-2-yl)methyl]-N-methylpentanamide
CID 115156744
N-[(2S)-1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 30396608
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
CID 62638904
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132673739
3-[[benzyl(methyl)carbamoyl]amino]-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide
CID 56516070
3-amino-N-[(5-bromothiophen-2-yl)methyl]-N-methylbutanamide;hydrochloride
CID 119688978

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide?
The IUPAC name of 2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide (CID 55773778) is 2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide is CC(SCc1ccccc1)C(=O)N(C)Cc1ccc(Br)s1.
What is the InChIKey of 2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide?
The InChIKey is AAMVNVQGBPZQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS2/c1-12(20-11-13-6-4-3-5-7-13)16(19)18(2)10-14-8-9-15(17)21-14/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide?
2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide has a molecular weight of 384.36 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 55773778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).